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100 1 _ |a Dapp, Wolfgang
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111 2 _ |a NIC Symposium 2014
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|d 2014-02-12 - 2014-02-13
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245 _ _ |a Atomistic Modelling of Redox Reactions in Non-Equilibrium
260 _ _ |a Jülich
|c 2014
|b John von Neumann Institute for Computing
295 1 0 |a NIC Symposium 2014 - Proceedings
300 _ _ |a 25-32
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490 0 _ |a NIC Series
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500 _ _ |3 POF3_Assignment on 2016-02-29
520 _ _ |a We developed a new atomistic method to model (non-equilibrium) redox reaction using empirical force fields for use in MD simulations. To this end, we added the (formal) ionisation state as a discrete variable into the “split charge equilibration” method (SQE). This extension allows atoms to swap integer charges across bonds, in addition to exchanging fractional charges. We call this method “redoxSQE”, and, in first steps, used it to study contact electrification and to set up a model rechargeable nano-battery that reproduces the generic features of the discharge of a macroscopic battery qualitatively. Other popular charge-transfer force fields fundamentallycannot describe any history-dependent effect because they calculate the charge distribution as a unique function of atomic positions. For similar reasons, state-of-the-art DFT-based methods fail to describe redox reactions in non-equilibrium.
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700 1 _ |a Müser, Martin
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